N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide

C19H30N4O4S — CID 130310369

IUPACN-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ncccn2)CC1
InChIInChI=1S/C19H30N4O4S/c1-14(24)23-12-3-5-17(22-28(2,25)26)18(23)13-27-16-8-6-15(7-9-16)19-20-10-4-11-21-19/h4,10-11,15-18,22H,3,5-9,12-13H2,1-2H3/t15?,16?,17-,18-/m0/s1
InChIKeyVHXFCBDDKCFOJW-FOIPXRHGSA-N
MW410.54 g/mol
LogP1.45
Rot. Bonds6

About N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310369) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310369
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC NameN-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ncccn2)CC1
InChIInChI=1S/C19H30N4O4S/c1-14(24)23-12-3-5-17(22-28(2,25)26)18(23)13-27-16-8-6-15(7-9-16)19-20-10-4-11-21-19/h4,10-11,15-18,22H,3,5-9,12-13H2,1-2H3/t15?,16?,17-,18-/m0/s1
InChIKeyVHXFCBDDKCFOJW-FOIPXRHGSA-N
XLogP1.45
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310369) is N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide is CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ncccn2)CC1.
What is the InChIKey of N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is VHXFCBDDKCFOJW-FOIPXRHGSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-14(24)23-12-3-5-17(22-28(2,25)26)18(23)13-27-16-8-6-15(7-9-16)19-20-10-4-11-21-19/h4,10-11,15-18,22H,3,5-9,12-13H2,1-2H3/t15?,16?,17-,18-/m0/s1.
What are the key properties of N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-acetyl-2-[(4-pyrimidin-2-ylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).